CID 117649

25844-12-6

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC1=CC(=C(C(=C1)C(C)(C)C)O)CO

InChI

InChI=1S/C12H18O2/c1-8-5-9(7-13)11(14)10(6-8)12(2,3)4/h5-6,13-14H,7H2,1-4H3

InChIKey

OVXVAICEGAXQFZ-UHFFFAOYSA-N

Compound name

2-tert-butyl-6-(hydroxymethyl)-4-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 194.13068 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.13796	143.7
[M+Na]+	217.11990	152.3
[M-H]-	193.12340	145.5
[M+NH4]+	212.16450	163.0
[M+K]+	233.09384	149.5
[M+H-H2O]+	177.12794	139.3
[M+HCOO]-	239.12888	163.2
[M+CH3COO]-	253.14453	182.4
[M+Na-2H]-	215.10535	148.1
[M]+	194.13013	144.5
[M]-	194.13123	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe